Final Magnetic Moment0.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.465 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density10.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.003 | 191.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.019 | 89.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.023 | 66.8 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.025 | 221.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.026 | 33.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.029 | 221.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 0.031 | 222.0 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.035 | 166.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.055 | 267.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.060 | 267.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.077 | 177.2 |
ZnO (mp-2133) | <1 0 1> | <0 1 1> | 0.093 | 277.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.101 | 268.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 0.117 | 95.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 0.122 | 221.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.136 | 210.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.136 | 95.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.144 | 286.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.191 | 268.5 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.192 | 354.5 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 0.203 | 221.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.204 | 286.6 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 0.205 | 132.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.214 | 199.8 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.215 | 310.1 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 0.215 | 310.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.216 | 177.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.219 | 334.1 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 0.227 | 277.5 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.232 | 286.6 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.236 | 95.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 0.249 | 310.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.250 | 300.7 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.254 | 299.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.258 | 310.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.262 | 268.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.270 | 233.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.272 | 310.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.276 | 99.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.282 | 300.7 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.285 | 222.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.292 | 221.5 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.293 | 299.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.295 | 99.9 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.297 | 99.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.299 | 310.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.300 | 191.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.301 | 310.1 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.306 | 44.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.321 | 299.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
247 | 95 | 138 | 0 | 0 | 0 |
95 | 250 | 139 | 0 | 0 | 0 |
138 | 139 | 213 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -0.2 | -4 | 0 | 0 | 0 |
-0.2 | 6.3 | -4 | 0 | 0 | 0 |
-4 | -4 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 15.7 | 0 |
0 | 0 | 0 | 0 | 0 | 33.2 |
Shear Modulus GV55 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR162 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgPd2 (mp-12741) | 0.4970 | 0.000 | 2 |
Hf8Ni21 (mp-27165) | 0.6182 | 0.040 | 2 |
Ti3Pt5 (mp-30851) | 0.5879 | 0.000 | 2 |
InPd2 (mp-22646) | 0.6349 | 0.000 | 2 |
AlPt3 (mp-607111) | 0.6357 | 0.000 | 2 |
Pr6Fe13Pb (mp-582984) | 0.7320 | 0.010 | 3 |
YIn2Ni9 (mp-672335) | 0.5821 | 0.013 | 3 |
NiGePt2 (mp-29752) | 0.6076 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Al Pd |
Final Energy/Atom-5.3998 eV |
Corrected Energy-129.5959 eV
-129.5959 eV = -129.5959 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)